3-(3,4-difluorophenyl)-5-(2-phenylethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 529908
• 分子式: C20H18F2N2O
• 平均质量: 340.3665264
• 单一同位素质量: 340.13871965
• SMILES: c12c(noc1CCN(C2)CCc1ccccc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)CCc1ccccc1
• InChI: InChI=1S/C20H18F2N2O/c21-17-7-6-15(12-18(17)22)20-16-13-24(11-9-19(16)25-23-20)10-8-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
• InChIKey: FOFMYLVQAGYGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(2-phenylethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(2-phenylethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(2-phenylethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3764632
• LogD (pH = 7.4): 3.103995
• Log P: 4.34199
• 摩尔折射率: 93.9048 cm^3
• 极化性: 36.001846 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.58
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4